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Crystal and molecular structure of trans‐(±)‐3‐acetoxy‐2‐(4‐methoxyphenyl)‐4‐oxo‐2,3,4,5‐tetrahydro‐1,5‐benzothiazepine‐1‐oxide
Author(s) -
Kumaradhas P.,
Kalyanam N.,
Nirmala K. A.
Publication year - 2006
Publication title -
crystal research and technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.377
H-Index - 64
eISSN - 1521-4079
pISSN - 0232-1300
DOI - 10.1002/crat.200510698
Subject(s) - chemistry , molecule , ring (chemistry) , hydrogen bond , stereochemistry , amide , crystal structure , crystallography , group (periodic table) , crystal (programming language) , organic chemistry , computer science , programming language
The title compound is a structurally related isomer of diltiazem, a well known drug. This compound (C 18 H 17 NO 5 S) crystallizes in the space group P2 1 /n with a = 13.803(4), b = 7.704(3), c = 16.093(3) Å, β = 105.37(2)º, Z = 4, V = 1650.1(9) Å 3 . The least‐squares refinement gave residual index R = 0.067 for 2831 observed reflections. The distorted seven‐membered ring in the molecule shows twist‐boat conformation. Hydrogen bonds in which the amide group at one molecule and a carbonyl group in the adjacent molecule are involved to form centrosymmetric dimers in the crystal. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)